2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid

C19H19N5O3 — CID 120522017

IUPAC2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
SMILESCc1c(C(=O)NC2(CC(=O)O)CCC2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C19H19N5O3/c1-12-17(18(27)21-19(7-3-8-19)10-16(25)26)22-23-24(12)15-5-2-4-13-11-20-9-6-14(13)15/h2,4-6,9,11H,3,7-8,10H2,1H3,(H,21,27)(H,25,26)
InChIKeyBCSLOVQRVSABPI-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.25
Rot. Bonds5

About 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid

2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 120522017) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID120522017
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
SMILESCc1c(C(=O)NC2(CC(=O)O)CCC2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C19H19N5O3/c1-12-17(18(27)21-19(7-3-8-19)10-16(25)26)22-23-24(12)15-5-2-4-13-11-20-9-6-14(13)15/h2,4-6,9,11H,3,7-8,10H2,1H3,(H,21,27)(H,25,26)
InChIKeyBCSLOVQRVSABPI-UHFFFAOYSA-N
XLogP2.25
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid with MolForge

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Related Compounds

2-[1-[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120521955
2-[1-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]cyclobutyl]acetic acid
CID 119218035
N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
CID 167942714
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
1-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530849
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid (CID 120522017) is 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid is Cc1c(C(=O)NC2(CC(=O)O)CCC2)nnn1-c1cccc2cnccc12.
What is the InChIKey of 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is BCSLOVQRVSABPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-17(18(27)21-19(7-3-8-19)10-16(25)26)22-23-24(12)15-5-2-4-13-11-20-9-6-14(13)15/h2,4-6,9,11H,3,7-8,10H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid?
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 365.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 120522017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).